MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00125685

Type: Neutral
Formula: C₁₁H₁₃F₂NO

SMILES:

Fc1cc(NC(=O)C(CC)C)ccc1F

InChI:

InChI=1/C11H13F2NO/c1-3-7(2)11(15)14-8-4-5-9(12)10(13)6-8/h4-7H,3H2,1-2H3,(H,14,15)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6167 kcal/mol

Physical Properties
Molecular Weight: 213.227 g/mol	logS: -3.10305	SlogP: 2.9494	Reactive groups: 0

Topological Properties
Globularity: 0.0656591	Sterimol/B1: 2.31169	Sterimol/B2: 3.47071	Sterimol/B3: 4.04682
Sterimol/B4: 4.06932	Sterimol/L: 13.6816

Surface and Volume Properties
Accessible surface: 419.788	Positive charged surface: 237.947	Negative charged surface: 181.841	Volume: 197.125
Hydrophobic surface: 344.395	Hydrophilic surface: 75.393

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.